ergo
density_description_file.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef DENSITY_DESC_FILE
39 #define DENSITY_DESC_FILE 1
40 
41 #include "basisinfo.h"
42 
43 
45  int noOfDensityMatrices,
46  ergo_real** densityMatrixList,
47  const char* fileName);
48 
49 typedef struct
50 {
51  long nvalues;
52  int* rowind;
53  int* colind;
56 
62  int noOfDensityMatrices,
63  matrix_description_struct* densityMatrixList,
64  const char* fileName);
65 
66 
72 int ddf_load_density(const char *densityFileName,
73  int noOfDensityMatrices,
74  const IntegralInfo& integralInfo,
75  BasisInfoStruct **basisInfo,
76  ergo_real **densityMatrixList);
77 
83 int ddf_load_density_sparse(const char *densityFileName,
84  const IntegralInfo& integralInfo,
85  BasisInfoStruct **basisInfo,
86  int *noOfDensitiesRead,
87  int** rowindList,
88  int** colindList,
89  ergo_real** valuesList,
90  long* nvaluesList);
91 
92 
93 #endif /* DENSITY_DESC_FILE */
MATRIX_STORAGE_TYPE_FULL
#define MATRIX_STORAGE_TYPE_FULL
Definition: density_description_file.cc:64
matrix_algebra.h
A few matrix algebra routines for dense matrices.
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
matrix_description_struct
Definition: density_description_file.h:50
memorymanag.h
Memory allocation/deallocation routines.
THRESHOLD_FOR_VECTOR_STORAGE
const ergo_real THRESHOLD_FOR_VECTOR_STORAGE
Definition: density_description_file.cc:68
ddf_load_density
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrix)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
matrix_description_struct::values
ergo_real * values
Definition: density_description_file.h:54
ergo_real
double ergo_real
Definition: realtype.h:69
ddf_writeShellListAndDensityMatricesToFile
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition: density_description_file.cc:526
ddf_get_matrix_storage_size_sparse
static size_t ddf_get_matrix_storage_size_sparse(int storageType, int n, matrix_description_struct *matrix)
Definition: density_description_file.cc:301
DENSITY_FILE_VERSION_NUMBER
const int DENSITY_FILE_VERSION_NUMBER
Definition: density_description_file.cc:60
densityFileHeaderStruct::padding_int
int padding_int
Definition: density_description_file.cc:82
MATRIX_STORAGE_TYPE_VECTORS
#define MATRIX_STORAGE_TYPE_VECTORS
Definition: density_description_file.cc:66
ddf_store_triangular_matrix_sparse
static void ddf_store_triangular_matrix_sparse(char *p, long n, matrix_description_struct *matrix)
stores the upper triangle of the matrix given by the matrix_description_struct in the specified memor...
Definition: density_description_file.cc:116
ShellSpecStruct
Definition: basisinfo.h:71
BasisInfoStruct::shellList
ShellSpecStruct * shellList
Definition: basisinfo.h:119
ddf_read_shells_and_density_matrices
static int ddf_read_shells_and_density_matrices(BasisInfoStruct *basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
ddf_read_shells_and_density_matrices() reads the basis set information and requested number of densit...
Definition: density_description_file.cc:917
ergo_malloc
void * ergo_malloc(size_t noOfBytes)
Definition: memorymanag.cc:49
ddf_get_matrix_storage_size
static size_t ddf_get_matrix_storage_size(int storageType, int n, const ergo_real *matrix)
Definition: density_description_file.cc:278
integrals_general.h
General functionality related to computation of integrals involving Gaussian basis functions.
BasisInfoStruct
Definition: basisinfo.h:112
ddf_writeShellListAndDensityMatricesToFile_sparse
int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.
Definition: density_description_file.cc:640
template_blas_fabs
Treal template_blas_fabs(Treal x)
ddf_load_density_sparse
int ddf_load_density_sparse(const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1196
ddf_get_matrix_from_vector_storage_sparse
static int ddf_get_matrix_from_vector_storage_sparse(const char *p, size_t sizeInBytes, int n, int *rowind2, int *colind2, ergo_real *values2)
Definition: density_description_file.cc:259
ddf_load_density
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrixList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
ddf_get_matrix_from_storage
static int ddf_get_matrix_from_storage(const char *p, size_t sizeInBytes, int n, ergo_real *resultMatrix, int storageType)
Definition: density_description_file.cc:430
densityFileHeaderStruct::matrixSize_1
double matrixSize_1
Definition: density_description_file.cc:83
ergo_new
#define ergo_new(cnt, type)
Definition: memorymanag.h:43
ddf_get_nvalues_symm_matrix
static int ddf_get_nvalues_symm_matrix(int n, const ergo_real *matrix)
Definition: density_description_file.cc:175
densityFileHeaderStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: density_description_file.cc:80
MATRIX_STORAGE_TYPE_TRIANGLE
#define MATRIX_STORAGE_TYPE_TRIANGLE
Definition: density_description_file.cc:65
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
BasisInfoStruct::noOfShells
int noOfShells
Definition: basisinfo.h:118
ddf_get_matrix_from_storage_sparse
static int ddf_get_matrix_from_storage_sparse(const char *p, size_t sizeInBytes, int n, int *rowind, int *colind, ergo_real *values, int storageType)
Definition: density_description_file.cc:470
ddf_store_matrix_as_vectors_sparse
static int ddf_store_matrix_as_vectors_sparse(char *p, int n, matrix_description_struct *matrix, size_t sizeInBytes)
Definition: density_description_file.cc:216
densityFileHeaderStruct::typeOfMatrixStorage
int typeOfMatrixStorage
Definition: density_description_file.cc:78
utilities.h
Basic OS access utilities.
A
#define A
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
LOG_AREA_MAIN
#define LOG_AREA_MAIN
Definition: output.h:57
basisinfo.h
Code for setting up basis functions starting from shells.
ddf_load_density_getSizes
static int ddf_load_density_getSizes(const char *fileName, int *result_noOfShells, int *result_noOfBasisFuncs, int *result_noOfDensitiesOnFile, long *result_noOfValuesList)
Definition: density_description_file.cc:813
density_description_file.h
An interface file for writing and reading density matrices to/from a file, including basis set inform...
matrix_description_struct::colind
int * colind
Definition: density_description_file.h:53
ddf_get_triangular_matrix_from_storage
static void ddf_get_triangular_matrix_from_storage(const char *p, long n, ergo_real *resultMatrix)
Definition: density_description_file.cc:140
ddf_writeShellListAndDensityMatricesToFile_sparse
int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.
Definition: density_description_file.cc:640
ddf_store_matrix
static int ddf_store_matrix(char *p, size_t sizeInBytes, int n, const ergo_real *matrix, int storageType)
Definition: density_description_file.cc:324
densityFileHeaderStruct
Definition: density_description_file.cc:76
ddf_get_triangular_matrix_from_storage_sparse
static void ddf_get_triangular_matrix_from_storage_sparse(const char *p, int n, int *rowind, int *colind, ergo_real *values)
Definition: density_description_file.cc:155
ddf_writeShellListAndDensityMatricesToFile
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition: density_description_file.cc:526
densityFileHeaderStruct::noOfShells
int noOfShells
Definition: density_description_file.cc:79
matrix_description_struct::rowind
int * rowind
Definition: density_description_file.h:52
densityFileHeaderStruct::fileSizeInBytes
double fileSizeInBytes
Definition: density_description_file.cc:85
ddf_read_shells_and_density_matrices_sparse
static int ddf_read_shells_and_density_matrices_sparse(BasisInfoStruct **basisInfo, int noOfDensityMatrices, int **rowindList, int **colindList, ergo_real **valuesList, const char *fileName)
Definition: density_description_file.cc:1014
ergo_free
void ergo_free(void *p)
Definition: memorymanag.cc:68
ddf_store_matrix_sparse
static int ddf_store_matrix_sparse(char *p, size_t sizeInBytes, int n, matrix_description_struct *matrix, int storageType)
Definition: density_description_file.cc:363
densityFileHeaderStruct::densityFileVersion
int densityFileVersion
Definition: density_description_file.cc:77
matrix_description_struct::nvalues
long nvalues
Definition: density_description_file.h:51
ddf_store_triangular_matrix
static void ddf_store_triangular_matrix(char *p, int n, const ergo_real *matrix)
stores the upper triangle of a square matrix in the specified memory block.
Definition: density_description_file.cc:96
ddf_get_matrix_from_vector_storage
static int ddf_get_matrix_from_vector_storage(const char *p, size_t sizeInBytes, int n, ergo_real *resultMatrix)
Definition: density_description_file.cc:235
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
ddf_get_matrix_nvalues_from_storage
static int ddf_get_matrix_nvalues_from_storage(const char *p, size_t sizeInBytes, int n, long *result_nvalues, int storageType)
Definition: density_description_file.cc:401
densityFileHeaderStruct::noOfDensityMatrices
int noOfDensityMatrices
Definition: density_description_file.cc:81
densfromf_full.h
Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonali...
ddf_load_density_sparse
int ddf_load_density_sparse(const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1196
fileno
int fileno(FILE *stream)
ddf_store_matrix_as_vectors
static int ddf_store_matrix_as_vectors(char *p, int n, const ergo_real *matrix, size_t sizeInBytes)
Definition: density_description_file.cc:188
output.h
Functionality for writing output messages to a text file.
densityFileHeaderStruct::matrixSize_2
double matrixSize_2
Definition: density_description_file.cc:84